2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide

C27H34Cl2N2O4 — CID 86810073

IUPAC2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCCC2)N(CCc2ccc(Cl)cc2)C(=O)CCl)cc1OC
InChIInChI=1S/C27H34Cl2N2O4/c1-34-23-14-11-20(17-24(23)35-2)26(27(33)30-22-7-5-3-4-6-8-22)31(25(32)18-28)16-15-19-9-12-21(29)13-10-19/h9-14,17,22,26H,3-8,15-16,18H2,1-2H3,(H,30,33)
InChIKeyYNDPDPOHAJTTIC-UHFFFAOYSA-N
MW521.49 g/mol
LogP5.55
Rot. Bonds10

About 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide

2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 86810073) has the molecular formula C27H34Cl2N2O4 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID86810073
Molecular FormulaC27H34Cl2N2O4
Molecular Weight521.49 g/mol
Exact Mass520.19
IUPAC Name2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCCC2)N(CCc2ccc(Cl)cc2)C(=O)CCl)cc1OC
InChIInChI=1S/C27H34Cl2N2O4/c1-34-23-14-11-20(17-24(23)35-2)26(27(33)30-22-7-5-3-4-6-8-22)31(25(32)18-28)16-15-19-9-12-21(29)13-10-19/h9-14,17,22,26H,3-8,15-16,18H2,1-2H3,(H,30,33)
InChIKeyYNDPDPOHAJTTIC-UHFFFAOYSA-N
XLogP5.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 86810132
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
CID 98364369
2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86809909
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810096
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809761
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide (CID 86810073) is 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCCC2)N(CCc2ccc(Cl)cc2)C(=O)CCl)cc1OC.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is YNDPDPOHAJTTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O4/c1-34-23-14-11-20(17-24(23)35-2)26(27(33)30-22-7-5-3-4-6-8-22)31(25(32)18-28)16-15-19-9-12-21(29)13-10-19/h9-14,17,22,26H,3-8,15-16,18H2,1-2H3,(H,30,33).
What are the key properties of 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide?
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 521.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 86810073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).